methyl 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoate

C19H15NO3S — CID 2253173

IUPACmethyl 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIInChI=1S/C19H15NO3S/c1-12-3-7-14(8-4-12)18-20-17(21)16(24-18)11-13-5-9-15(10-6-13)19(22)23-2/h3-11H,1-2H3/b16-11-
InChIKeyAZLNFANHCDTUAJ-WJDWOHSUSA-N
MW337.40 g/mol
LogP3.84
Rot. Bonds3

About methyl 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoate

methyl 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoate (PubChem CID 2253173) has the molecular formula C19H15NO3S and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoate
PubChem CID2253173
Molecular FormulaC19H15NO3S
Molecular Weight337.40 g/mol
Exact Mass337.08
IUPAC Namemethyl 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIInChI=1S/C19H15NO3S/c1-12-3-7-14(8-4-12)18-20-17(21)16(24-18)11-13-5-9-15(10-6-13)19(22)23-2/h3-11H,1-2H3/b16-11-
InChIKeyAZLNFANHCDTUAJ-WJDWOHSUSA-N
XLogP3.84
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]benzoate
CID 591202
4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoic acid
CID 118719673
6H-1,3-Thiazin-6-one, 4-hydroxy-2-phenyl-, benzoate
CID 3056284
methyl 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
CID 1379683
Ethyl 2-fluoro-4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate
CID 134999505
Ethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate
CID 56929711
Ethyl 2-(benzoylamino)-5-[4-(methoxycarbonyl)benzylidene]-4-oxo-4,5-dihydro-3-thiophenecarboxylate
CID 135402585
(N-acetyl-C-phenylcarbonimidoyl) benzoate
CID 135051288
methyl 4-[(3S)-3-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-thiazol-5-yl]-3-phenylprop-1-ynyl]benzoate
CID 138985161
Methyl 4-{[(5E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}benzoate
CID 1379682
Ethyl 4-(5,6-dihydro-1,4,2-oxathiazin-3-yl)benzoate
CID 13577539
Methyl 4-[[(2-benzylsulfanyl-2-methylpropylidene)amino]methyl]benzoate
CID 19378126

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoate (CID 2253173) is methyl 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoate?
The InChIKey is AZLNFANHCDTUAJ-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H15NO3S/c1-12-3-7-14(8-4-12)18-20-17(21)16(24-18)11-13-5-9-15(10-6-13)19(22)23-2/h3-11H,1-2H3/b16-11-.
What are the key properties of methyl 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoate?
methyl 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoate has a molecular weight of 337.40 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoate is sourced from PubChem (CID 2253173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).